ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C30H26BrNO5S — CID 137022788

IUPACethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H26BrNO5S/c1-4-36-30(35)26-27(33)25(38-29(26)32-28(34)22-12-7-19(3)8-13-22)16-21-11-14-24(23(31)15-21)37-17-20-9-5-18(2)6-10-20/h5-16,33H,4,17H2,1-3H3/b25-16-,32-29-
InChIKeyVUQMXIDRXBCJEQ-NFKUMBJQSA-N
MW592.51 g/mol
LogP7.35
Rot. Bonds7

About ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022788) has the molecular formula C30H26BrNO5S and a molecular weight of 592.51 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137022788
Molecular FormulaC30H26BrNO5S
Molecular Weight592.51 g/mol
Exact Mass591.07
IUPAC Nameethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H26BrNO5S/c1-4-36-30(35)26-27(33)25(38-29(26)32-28(34)22-12-7-19(3)8-13-22)16-21-11-14-24(23(31)15-21)37-17-20-9-5-18(2)6-10-20/h5-16,33H,4,17H2,1-3H3/b25-16-,32-29-
InChIKeyVUQMXIDRXBCJEQ-NFKUMBJQSA-N
XLogP7.35
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022922
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137022985
ethyl (5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121298
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121292
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569
ethyl (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170432
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170993
ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 135628170
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022788) is ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is VUQMXIDRXBCJEQ-NFKUMBJQSA-N. The full InChI is InChI=1S/C30H26BrNO5S/c1-4-36-30(35)26-27(33)25(38-29(26)32-28(34)22-12-7-19(3)8-13-22)16-21-11-14-24(23(31)15-21)37-17-20-9-5-18(2)6-10-20/h5-16,33H,4,17H2,1-3H3/b25-16-,32-29-.
What are the key properties of ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 592.51 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).